{2-[(3-bromophenyl)amino]ethyl}diethylamine

• ChemBase ID: 262171
• Molecular Formular: C12H19BrN2
• Molecular Mass: 271.19666
• Monoisotopic Mass: 270.07316062
• SMILES: c1c(NCCN(CC)CC)cccc1Br
• Canonical SMILES: CCN(CCNc1cccc(c1)Br)CC
• InChI: InChI=1S/C12H19BrN2/c1-3-15(4-2)9-8-14-12-7-5-6-11(13)10-12/h5-7,10,14H,3-4,8-9H2,1-2H3
• InChIKey: VYAPIYDITWKRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-bromophenyl)amino]ethyl}diethylamine
• IUPAC Traditional name: {2-[(3-bromophenyl)amino]ethyl}diethylamine
• Synonyms: {2-[(3-bromophenyl)amino]ethyl}diethylamine

Database IDs

• MDL Number: MFCD11153147
• PubChem SID: 164318081
• PubChem CID: 28581219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4262413
• LogD (pH = 7.4): 0.89338976
• Log P: 2.947037
• Molar Refractivity: 71.3909 cm^3
• Polarizability: 26.73177 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%